1-isothiocyanato-4-(propan-2-yloxy)benzene

• ChemBase ID: 268425
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: C(=Nc1ccc(OC(C)C)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C10H11NOS/c1-8(2)12-10-5-3-9(4-6-10)11-7-13/h3-6,8H,1-2H3
• InChIKey: VCLAOKLKSZWCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-isopropoxy-4-isothiocyanatobenzene
• Synonyms: 1-isothiocyanato-4-(propan-2-yloxy)benzene

Database IDs

• MDL Number: MFCD09901296
• PubChem SID: 164324335
• PubChem CID: 20871503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6107802
• LogD (pH = 7.4): 3.6107826
• Log P: 3.6107829
• Molar Refractivity: 58.7515 cm^3
• Polarizability: 22.235626 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.297

Product Information

• Purity: 95%